2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate

C12H20BrNO5 — CID 143896171

IUPAC2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OCCBr)CN1C(=O)OC(C)C
InChIInChI=1S/C12H20BrNO5/c1-8(2)19-12(16)14-7-9(18-5-4-13)6-10(14)11(15)17-3/h8-10H,4-7H2,1-3H3
InChIKeyUAHYIWSDTUYIGU-UHFFFAOYSA-N
MW338.20 g/mol
LogP1.56
Rot. Bonds5

About 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 143896171) has the molecular formula C12H20BrNO5 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID143896171
Molecular FormulaC12H20BrNO5
Molecular Weight338.20 g/mol
Exact Mass337.05
IUPAC Name2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OCCBr)CN1C(=O)OC(C)C
InChIInChI=1S/C12H20BrNO5/c1-8(2)19-12(16)14-7-9(18-5-4-13)6-10(14)11(15)17-3/h8-10H,4-7H2,1-3H3
InChIKeyUAHYIWSDTUYIGU-UHFFFAOYSA-N
XLogP1.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate (CID 143896171) is 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(OCCBr)CN1C(=O)OC(C)C.
What is the InChIKey of 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is UAHYIWSDTUYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO5/c1-8(2)19-12(16)14-7-9(18-5-4-13)6-10(14)11(15)17-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 338.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-propan-2-yl 4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 143896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).